terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)

C44H34N8O4 — CID 139075355

IUPACterephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)
SMILESO=C(O)c1ccc(C(=O)O)cc1.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3
InChIInChI=1S/2C18H14N4.C8H6O4/c2*1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6,9-10H,1-2,7-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyFLFSEXGGPFOATH-UHFFFAOYSA-N
MW738.81 g/mol
LogP8.29
Rot. Bonds2

About terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)

terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline) (PubChem CID 139075355) has the molecular formula C44H34N8O4 and a molecular weight of 738.81 g/mol. Its IUPAC name is terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline).

Molecular Properties

Compound Nameterephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)
PubChem CID139075355
Molecular FormulaC44H34N8O4
Molecular Weight738.81 g/mol
Exact Mass738.27
IUPAC Nameterephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)
SMILESO=C(O)c1ccc(C(=O)O)cc1.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3
InChIInChI=1S/2C18H14N4.C8H6O4/c2*1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6,9-10H,1-2,7-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyFLFSEXGGPFOATH-UHFFFAOYSA-N
XLogP8.29
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Pyrazino[2,3-f][1,10]phenanthroline-7,10-dicarboxylic acid
CID 10829488
11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
4,4',4'',4'''-(Pyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid
CID 139203267
4-[2-Fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]benzoic acid
CID 68213371
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;9-(4-methylphenyl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 161178235
1,10-Phenanthrolin-10-ium; pyridine-2,6-dicarboxylate
CID 71597283
Iron(II) phenanthrolinate
CID 14491537
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
Quinoxalino[2,3-f][1,10]phenanthroline-7-carboxylic acid
CID 91524930
ZINC phenanthrolinate
CID 129680858

Frequently Asked Questions

What is the IUPAC name of terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)?
The IUPAC name of terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline) (CID 139075355) is terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline).
What is the SMILES notation for terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)?
The canonical SMILES for terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline) is O=C(O)c1ccc(C(=O)O)cc1.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3.c1cnc2c(c1)c1nc3c(nc1c1cccnc12)CCCC3.
What is the InChIKey of terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)?
The InChIKey is FLFSEXGGPFOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N4.C8H6O4/c2*1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6,9-10H,1-2,7-8H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline)?
terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline) has a molecular weight of 738.81 g/mol, XLogP of 8.29, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for terephthalic acid;bis(10,11,12,13-tetrahydroquinoxalino[2,3-f][1,10]phenanthroline) is sourced from PubChem (CID 139075355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).